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RbTl2(CuBr3)2

Alexandria ALEX

Alex-ID: agm004577433 · Space group: C2/m (#12)

Basic Information

Formula
RbTl2(CuBr3)2
Alex-ID
agm004577433
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.50
ų
Cell a
7.6340
Å
Cell b
6.7305
Å
Cell c
10.2378
Å
α angle
105.93
°
β angle
90.00
°
γ angle
124.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTl2(CuBr3)2
Rb
1.00 · 9.1%
Tl
2.00 · 18.2%
Cu
2.00 · 18.2%
Br
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.7373
eV/atom
Corrected total energy
-32.1676
eV
Raw total energy
-32.1676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
6.1485
Total magnetisation
1.0806
μB

Additional Information

Prototype ID

AB2C2D6_420_spg12

Decomposition

Tl(CuBr2)2 RbTlBr4 RbCuBr2 TlBr

Computed at

2022-06-27 10:02:21.779512

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004577433).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004577433
data_agm004577433
_cell_length_a     7.63401
_cell_length_b     6.73053
_cell_length_c     10.23783
_cell_angle_alpha  105.92915
_cell_angle_beta   90.00000
_cell_angle_gamma  124.54951
_cell_volume       408.49655
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.68440 0.36879 0.12646 1.00000
  Tl2 Tl 0.31560 0.63121 0.87354 1.00000
  Cu1 Cu 0.97268 0.94536 0.68214 1.00000
  Cu2 Cu 0.02732 0.05464 0.31786 1.00000
  Br1 Br 0.80816 0.61631 0.46945 1.00000
  Br2 Br 0.19467 0.88310 0.18534 1.00000
  Br3 Br 0.31158 0.11690 0.81466 1.00000
  Br4 Br 0.80533 0.11690 0.81466 1.00000
  Br5 Br 0.68842 0.88310 0.18534 1.00000
  Br6 Br 0.19184 0.38369 0.53055 1.00000
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